USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 20 ASN : amide:sc= 0.458 K(o=1.3,f=-11!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -104:sc= 0.834 (180deg=-0.92) USER MOD Set 2.1: A 16 THR OG1 : rot 180:sc= 0.0437 USER MOD Set 2.2: A 18 SER OG : rot 52:sc= 0.892 USER MOD Set 2.3: A 23 THR OG1 : rot -89:sc= 1.2 USER MOD Single : A 1 CYS N :NH3+ 162:sc= 0.48 (180deg=0.194) USER MOD Single : A 4 THR OG1 : rot 180:sc=0.000697 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 12 THR OG1 : rot 65:sc= 1.27 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.186 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.768 -0.134 -4.451 1.00 0.00 N ATOM 2 CA CYS A 1 3.538 -1.493 -3.988 1.00 0.00 C ATOM 3 C CYS A 1 2.576 -2.230 -4.915 1.00 0.00 C ATOM 4 O CYS A 1 2.764 -3.405 -5.221 1.00 0.00 O ATOM 5 CB CYS A 1 2.994 -1.447 -2.570 1.00 0.00 C ATOM 6 SG CYS A 1 4.013 -0.439 -1.444 1.00 0.00 S ATOM 0 H3 CYS A 1 4.162 0.435 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 1 4.481 -2.040 -3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.980 -1.047 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.928 -2.463 -2.180 1.00 0.00 H new ATOM 11 N GLY A 2 1.561 -1.514 -5.371 1.00 0.00 N ATOM 12 CA GLY A 2 0.583 -2.085 -6.277 1.00 0.00 C ATOM 13 C GLY A 2 -0.305 -3.121 -5.618 1.00 0.00 C ATOM 14 O GLY A 2 -0.653 -4.132 -6.226 1.00 0.00 O ATOM 0 H GLY A 2 1.395 -0.537 -5.128 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.039 -1.286 -6.681 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.101 -2.543 -7.120 1.00 0.00 H new ATOM 18 N GLU A 3 -0.685 -2.861 -4.377 1.00 0.00 N ATOM 19 CA GLU A 3 -1.548 -3.767 -3.635 1.00 0.00 C ATOM 20 C GLU A 3 -2.600 -2.989 -2.866 1.00 0.00 C ATOM 21 O GLU A 3 -2.452 -1.785 -2.638 1.00 0.00 O ATOM 22 CB GLU A 3 -0.742 -4.640 -2.674 1.00 0.00 C ATOM 23 CG GLU A 3 0.309 -3.876 -1.887 1.00 0.00 C ATOM 24 CD GLU A 3 0.876 -4.681 -0.737 1.00 0.00 C ATOM 25 OE1 GLU A 3 1.333 -5.819 -0.968 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.879 -4.173 0.399 1.00 0.00 O ATOM 0 H GLU A 3 -0.408 -2.026 -3.860 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.041 -4.418 -4.357 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.426 -5.123 -1.976 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.253 -5.433 -3.241 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.119 -3.586 -2.556 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.130 -2.956 -1.500 1.00 0.00 H new ATOM 33 N THR A 4 -3.662 -3.675 -2.495 1.00 0.00 N ATOM 34 CA THR A 4 -4.751 -3.080 -1.773 1.00 0.00 C ATOM 35 C THR A 4 -4.857 -3.654 -0.368 1.00 0.00 C ATOM 36 O THR A 4 -4.522 -4.815 -0.139 1.00 0.00 O ATOM 37 CB THR A 4 -6.061 -3.355 -2.501 1.00 0.00 C ATOM 38 OG1 THR A 4 -6.121 -4.737 -2.882 1.00 0.00 O ATOM 39 CG2 THR A 4 -6.209 -2.475 -3.731 1.00 0.00 C ATOM 0 H THR A 4 -3.788 -4.668 -2.691 1.00 0.00 H new ATOM 0 HA THR A 4 -4.563 -2.008 -1.710 1.00 0.00 H new ATOM 0 HB THR A 4 -6.881 -3.123 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.965 -4.911 -3.348 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.154 -2.698 -4.226 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.194 -1.427 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.385 -2.669 -4.418 1.00 0.00 H new ATOM 47 N CYS A 5 -5.356 -2.854 0.557 1.00 0.00 N ATOM 48 CA CYS A 5 -5.532 -3.307 1.926 1.00 0.00 C ATOM 49 C CYS A 5 -6.949 -3.815 2.148 1.00 0.00 C ATOM 50 O CYS A 5 -7.924 -3.165 1.771 1.00 0.00 O ATOM 51 CB CYS A 5 -5.173 -2.212 2.935 1.00 0.00 C ATOM 52 SG CYS A 5 -5.435 -0.504 2.372 1.00 0.00 S ATOM 0 H CYS A 5 -5.646 -1.891 0.387 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.843 -4.136 2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.760 -2.371 3.840 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.125 -2.327 3.211 1.00 0.00 H new ATOM 57 N VAL A 6 -7.046 -4.992 2.759 1.00 0.00 N ATOM 58 CA VAL A 6 -8.328 -5.627 3.047 1.00 0.00 C ATOM 59 C VAL A 6 -8.950 -4.994 4.287 1.00 0.00 C ATOM 60 O VAL A 6 -9.280 -5.663 5.263 1.00 0.00 O ATOM 61 CB VAL A 6 -8.171 -7.152 3.255 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.522 -7.853 3.189 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.212 -7.739 2.229 1.00 0.00 C ATOM 0 H VAL A 6 -6.238 -5.532 3.068 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.982 -5.472 2.189 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.753 -7.315 4.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.384 -8.924 3.338 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -10.175 -7.459 3.968 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.975 -7.678 2.213 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.116 -8.812 2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.598 -7.558 1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.235 -7.267 2.333 1.00 0.00 H new ATOM 73 N GLY A 7 -9.064 -3.683 4.240 1.00 0.00 N ATOM 74 CA GLY A 7 -9.608 -2.933 5.351 1.00 0.00 C ATOM 75 C GLY A 7 -8.534 -2.116 6.025 1.00 0.00 C ATOM 76 O GLY A 7 -8.735 -0.948 6.341 1.00 0.00 O ATOM 0 H GLY A 7 -8.786 -3.114 3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.402 -2.276 4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.057 -3.617 6.072 1.00 0.00 H new ATOM 80 N GLY A 8 -7.384 -2.739 6.231 1.00 0.00 N ATOM 81 CA GLY A 8 -6.274 -2.056 6.859 1.00 0.00 C ATOM 82 C GLY A 8 -5.050 -2.936 6.971 1.00 0.00 C ATOM 83 O GLY A 8 -4.290 -2.833 7.930 1.00 0.00 O ATOM 0 H GLY A 8 -7.200 -3.709 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.026 -1.164 6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.571 -1.722 7.853 1.00 0.00 H new ATOM 87 N THR A 9 -4.844 -3.796 5.981 1.00 0.00 N ATOM 88 CA THR A 9 -3.695 -4.681 5.978 1.00 0.00 C ATOM 89 C THR A 9 -3.063 -4.721 4.603 1.00 0.00 C ATOM 90 O THR A 9 -3.761 -4.763 3.595 1.00 0.00 O ATOM 91 CB THR A 9 -4.064 -6.112 6.392 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.257 -6.527 5.710 1.00 0.00 O ATOM 93 CG2 THR A 9 -4.261 -6.220 7.896 1.00 0.00 C ATOM 0 H THR A 9 -5.459 -3.896 5.173 1.00 0.00 H new ATOM 0 HA THR A 9 -2.990 -4.282 6.707 1.00 0.00 H new ATOM 0 HB THR A 9 -3.239 -6.767 6.112 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.485 -7.442 5.978 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.521 -7.246 8.156 1.00 0.00 H new ATOM 0 HG22 THR A 9 -3.339 -5.940 8.405 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.064 -5.552 8.207 1.00 0.00 H new ATOM 101 N CYS A 10 -1.751 -4.709 4.568 1.00 0.00 N ATOM 102 CA CYS A 10 -1.024 -4.736 3.321 1.00 0.00 C ATOM 103 C CYS A 10 0.014 -5.851 3.354 1.00 0.00 C ATOM 104 O CYS A 10 0.703 -6.039 4.359 1.00 0.00 O ATOM 105 CB CYS A 10 -0.417 -3.356 3.073 1.00 0.00 C ATOM 106 SG CYS A 10 -1.670 -2.077 2.777 1.00 0.00 S ATOM 0 H CYS A 10 -1.160 -4.680 5.399 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.688 -4.956 2.485 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.189 -3.071 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.252 -3.408 2.214 1.00 0.00 H new ATOM 111 N ASN A 11 0.065 -6.624 2.273 1.00 0.00 N ATOM 112 CA ASN A 11 0.956 -7.776 2.170 1.00 0.00 C ATOM 113 C ASN A 11 2.425 -7.398 2.159 1.00 0.00 C ATOM 114 O ASN A 11 3.222 -7.968 2.907 1.00 0.00 O ATOM 115 CB ASN A 11 0.627 -8.595 0.919 1.00 0.00 C ATOM 116 CG ASN A 11 -0.684 -9.346 1.036 1.00 0.00 C ATOM 117 OD1 ASN A 11 -1.747 -8.753 1.208 1.00 0.00 O ATOM 118 ND2 ASN A 11 -0.620 -10.666 0.943 1.00 0.00 N ATOM 0 H ASN A 11 -0.509 -6.470 1.444 1.00 0.00 H new ATOM 0 HA ASN A 11 0.786 -8.374 3.065 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.584 -7.930 0.056 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.432 -9.306 0.734 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.471 -11.224 1.014 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.280 -11.124 0.800 1.00 0.00 H new ATOM 125 N THR A 12 2.789 -6.469 1.300 1.00 0.00 N ATOM 126 CA THR A 12 4.175 -6.047 1.185 1.00 0.00 C ATOM 127 C THR A 12 4.625 -5.282 2.429 1.00 0.00 C ATOM 128 O THR A 12 4.132 -4.186 2.719 1.00 0.00 O ATOM 129 CB THR A 12 4.398 -5.186 -0.067 1.00 0.00 C ATOM 130 OG1 THR A 12 3.917 -5.878 -1.225 1.00 0.00 O ATOM 131 CG2 THR A 12 5.874 -4.860 -0.251 1.00 0.00 C ATOM 0 H THR A 12 2.146 -5.990 0.670 1.00 0.00 H new ATOM 0 HA THR A 12 4.778 -6.951 1.094 1.00 0.00 H new ATOM 0 HB THR A 12 3.849 -4.253 0.061 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.945 -5.988 -1.160 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.003 -4.250 -1.145 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.237 -4.312 0.618 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.440 -5.785 -0.359 1.00 0.00 H new ATOM 139 N PRO A 13 5.585 -5.849 3.183 1.00 0.00 N ATOM 140 CA PRO A 13 6.102 -5.216 4.390 1.00 0.00 C ATOM 141 C PRO A 13 6.718 -3.868 4.074 1.00 0.00 C ATOM 142 O PRO A 13 7.590 -3.753 3.208 1.00 0.00 O ATOM 143 CB PRO A 13 7.169 -6.186 4.899 1.00 0.00 C ATOM 144 CG PRO A 13 6.883 -7.483 4.220 1.00 0.00 C ATOM 145 CD PRO A 13 6.238 -7.139 2.908 1.00 0.00 C ATOM 0 HA PRO A 13 5.319 -5.029 5.125 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.171 -5.829 4.659 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.119 -6.291 5.983 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.800 -8.051 4.065 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.223 -8.102 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.973 -7.056 2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.518 -7.898 2.602 1.00 0.00 H new ATOM 153 N GLY A 14 6.243 -2.848 4.759 1.00 0.00 N ATOM 154 CA GLY A 14 6.733 -1.513 4.526 1.00 0.00 C ATOM 155 C GLY A 14 5.691 -0.651 3.848 1.00 0.00 C ATOM 156 O GLY A 14 5.768 0.576 3.891 1.00 0.00 O ATOM 0 H GLY A 14 5.522 -2.921 5.477 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.021 -1.059 5.474 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.630 -1.556 3.908 1.00 0.00 H new ATOM 160 N CYS A 15 4.707 -1.288 3.220 1.00 0.00 N ATOM 161 CA CYS A 15 3.654 -0.547 2.548 1.00 0.00 C ATOM 162 C CYS A 15 2.511 -0.259 3.506 1.00 0.00 C ATOM 163 O CYS A 15 1.836 -1.167 3.984 1.00 0.00 O ATOM 164 CB CYS A 15 3.138 -1.303 1.318 1.00 0.00 C ATOM 165 SG CYS A 15 4.436 -1.684 0.099 1.00 0.00 S ATOM 0 H CYS A 15 4.620 -2.303 3.164 1.00 0.00 H new ATOM 0 HA CYS A 15 4.077 0.399 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.672 -2.233 1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.362 -0.709 0.836 1.00 0.00 H new ATOM 170 N THR A 16 2.301 1.015 3.777 1.00 0.00 N ATOM 171 CA THR A 16 1.241 1.444 4.661 1.00 0.00 C ATOM 172 C THR A 16 -0.068 1.536 3.894 1.00 0.00 C ATOM 173 O THR A 16 -0.105 2.079 2.786 1.00 0.00 O ATOM 174 CB THR A 16 1.576 2.812 5.287 1.00 0.00 C ATOM 175 OG1 THR A 16 2.133 3.681 4.289 1.00 0.00 O ATOM 176 CG2 THR A 16 2.559 2.655 6.436 1.00 0.00 C ATOM 0 H THR A 16 2.859 1.777 3.391 1.00 0.00 H new ATOM 0 HA THR A 16 1.140 0.710 5.461 1.00 0.00 H new ATOM 0 HB THR A 16 0.655 3.246 5.676 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.343 4.550 4.692 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.780 3.634 6.862 1.00 0.00 H new ATOM 0 HG22 THR A 16 2.123 2.016 7.203 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.480 2.203 6.068 1.00 0.00 H new ATOM 184 N CYS A 17 -1.136 1.002 4.470 1.00 0.00 N ATOM 185 CA CYS A 17 -2.431 1.038 3.814 1.00 0.00 C ATOM 186 C CYS A 17 -2.896 2.481 3.642 1.00 0.00 C ATOM 187 O CYS A 17 -3.013 3.227 4.613 1.00 0.00 O ATOM 188 CB CYS A 17 -3.479 0.250 4.607 1.00 0.00 C ATOM 189 SG CYS A 17 -5.207 0.563 4.089 1.00 0.00 S ATOM 0 H CYS A 17 -1.130 0.543 5.381 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.320 0.573 2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.269 -0.815 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.379 0.496 5.664 1.00 0.00 H new ATOM 194 N SER A 18 -3.166 2.860 2.411 1.00 0.00 N ATOM 195 CA SER A 18 -3.636 4.195 2.102 1.00 0.00 C ATOM 196 C SER A 18 -4.992 4.081 1.418 1.00 0.00 C ATOM 197 O SER A 18 -5.575 3.001 1.415 1.00 0.00 O ATOM 198 CB SER A 18 -2.626 4.921 1.211 1.00 0.00 C ATOM 199 OG SER A 18 -1.321 4.829 1.756 1.00 0.00 O ATOM 0 H SER A 18 -3.066 2.253 1.597 1.00 0.00 H new ATOM 0 HA SER A 18 -3.741 4.778 3.017 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.639 4.488 0.211 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.910 5.968 1.109 1.00 0.00 H new ATOM 0 HG SER A 18 -1.109 3.890 1.940 1.00 0.00 H new ATOM 205 N LYS A 19 -5.483 5.186 0.851 1.00 0.00 N ATOM 206 CA LYS A 19 -6.789 5.227 0.169 1.00 0.00 C ATOM 207 C LYS A 19 -7.001 4.067 -0.816 1.00 0.00 C ATOM 208 O LYS A 19 -6.781 4.209 -2.022 1.00 0.00 O ATOM 209 CB LYS A 19 -6.965 6.572 -0.551 1.00 0.00 C ATOM 210 CG LYS A 19 -5.778 6.972 -1.421 1.00 0.00 C ATOM 211 CD LYS A 19 -6.076 8.220 -2.242 1.00 0.00 C ATOM 212 CE LYS A 19 -6.340 9.429 -1.359 1.00 0.00 C ATOM 213 NZ LYS A 19 -6.640 10.647 -2.164 1.00 0.00 N ATOM 0 H LYS A 19 -4.991 6.079 0.849 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.547 5.116 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.858 6.525 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.136 7.351 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.908 7.151 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.523 6.149 -2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.235 8.430 -2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.943 8.038 -2.878 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.177 9.218 -0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.471 9.615 -0.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.814 11.450 -1.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.831 10.864 -2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.484 10.478 -2.747 1.00 0.00 H new ATOM 227 N ASN A 20 -7.436 2.922 -0.278 1.00 0.00 N ATOM 228 CA ASN A 20 -7.696 1.713 -1.062 1.00 0.00 C ATOM 229 C ASN A 20 -6.420 1.217 -1.765 1.00 0.00 C ATOM 230 O ASN A 20 -6.478 0.400 -2.674 1.00 0.00 O ATOM 231 CB ASN A 20 -8.840 2.002 -2.063 1.00 0.00 C ATOM 232 CG ASN A 20 -9.231 0.819 -2.937 1.00 0.00 C ATOM 233 OD1 ASN A 20 -8.766 0.689 -4.073 1.00 0.00 O ATOM 234 ND2 ASN A 20 -10.093 -0.044 -2.422 1.00 0.00 N ATOM 0 H ASN A 20 -7.618 2.809 0.719 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.008 0.907 -0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.717 2.331 -1.507 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -8.542 2.829 -2.707 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.395 -0.851 -2.968 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -10.455 0.098 -1.479 1.00 0.00 H new ATOM 241 N LYS A 21 -5.260 1.718 -1.341 1.00 0.00 N ATOM 242 CA LYS A 21 -3.986 1.327 -1.952 1.00 0.00 C ATOM 243 C LYS A 21 -2.850 1.350 -0.939 1.00 0.00 C ATOM 244 O LYS A 21 -2.753 2.267 -0.143 1.00 0.00 O ATOM 245 CB LYS A 21 -3.640 2.297 -3.084 1.00 0.00 C ATOM 246 CG LYS A 21 -4.708 2.396 -4.154 1.00 0.00 C ATOM 247 CD LYS A 21 -4.535 1.329 -5.217 1.00 0.00 C ATOM 248 CE LYS A 21 -5.869 0.735 -5.647 1.00 0.00 C ATOM 249 NZ LYS A 21 -6.932 1.767 -5.776 1.00 0.00 N ATOM 0 H LYS A 21 -5.174 2.392 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.101 0.312 -2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.470 3.287 -2.662 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.704 1.982 -3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.692 2.298 -3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.669 3.382 -4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.032 1.758 -6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.891 0.537 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.745 0.223 -6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.181 -0.016 -4.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.572 1.711 -4.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.497 2.711 -5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.472 1.602 -6.649 1.00 0.00 H new ATOM 263 N CYS A 22 -1.976 0.357 -0.991 1.00 0.00 N ATOM 264 CA CYS A 22 -0.836 0.304 -0.088 1.00 0.00 C ATOM 265 C CYS A 22 0.335 1.059 -0.699 1.00 0.00 C ATOM 266 O CYS A 22 0.729 0.801 -1.841 1.00 0.00 O ATOM 267 CB CYS A 22 -0.459 -1.141 0.203 1.00 0.00 C ATOM 268 SG CYS A 22 -1.872 -2.132 0.766 1.00 0.00 S ATOM 0 H CYS A 22 -2.033 -0.422 -1.647 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.102 0.778 0.857 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.040 -1.591 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.321 -1.163 0.964 1.00 0.00 H new ATOM 273 N THR A 23 0.866 2.012 0.045 1.00 0.00 N ATOM 274 CA THR A 23 1.969 2.829 -0.429 1.00 0.00 C ATOM 275 C THR A 23 3.208 2.618 0.432 1.00 0.00 C ATOM 276 O THR A 23 3.114 2.478 1.649 1.00 0.00 O ATOM 277 CB THR A 23 1.588 4.324 -0.405 1.00 0.00 C ATOM 278 OG1 THR A 23 1.266 4.723 0.933 1.00 0.00 O ATOM 279 CG2 THR A 23 0.401 4.600 -1.316 1.00 0.00 C ATOM 0 H THR A 23 0.549 2.241 0.987 1.00 0.00 H new ATOM 0 HA THR A 23 2.187 2.527 -1.453 1.00 0.00 H new ATOM 0 HB THR A 23 2.442 4.898 -0.765 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.309 4.584 1.094 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.154 5.661 -1.280 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.655 4.321 -2.339 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.457 4.016 -0.983 1.00 0.00 H new ATOM 287 N ARG A 24 4.365 2.613 -0.199 1.00 0.00 N ATOM 288 CA ARG A 24 5.609 2.445 0.515 1.00 0.00 C ATOM 289 C ARG A 24 6.135 3.818 0.884 1.00 0.00 C ATOM 290 O ARG A 24 6.682 4.523 0.036 1.00 0.00 O ATOM 291 CB ARG A 24 6.620 1.687 -0.344 1.00 0.00 C ATOM 292 CG ARG A 24 7.735 1.047 0.459 1.00 0.00 C ATOM 293 CD ARG A 24 8.626 0.180 -0.416 1.00 0.00 C ATOM 294 NE ARG A 24 9.479 -0.703 0.381 1.00 0.00 N ATOM 295 CZ ARG A 24 9.024 -1.741 1.091 1.00 0.00 C ATOM 296 NH1 ARG A 24 7.741 -2.086 1.033 1.00 0.00 N ATOM 297 NH2 ARG A 24 9.857 -2.450 1.844 1.00 0.00 N ATOM 0 H ARG A 24 4.467 2.724 -1.208 1.00 0.00 H new ATOM 0 HA ARG A 24 5.445 1.860 1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.098 0.913 -0.908 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.054 2.373 -1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.335 1.824 0.934 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.308 0.441 1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.007 -0.419 -1.084 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.249 0.817 -1.044 1.00 0.00 H new ATOM 0 HE ARG A 24 10.481 -0.515 0.396 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.097 -1.558 0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.401 -2.879 1.577 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.846 -2.203 1.882 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.508 -3.241 2.385 1.00 0.00 H new ATOM 311 N ASN A 25 5.919 4.206 2.136 1.00 0.00 N ATOM 312 CA ASN A 25 6.327 5.520 2.624 1.00 0.00 C ATOM 313 C ASN A 25 5.640 6.607 1.797 1.00 0.00 C ATOM 314 O ASN A 25 6.238 7.619 1.435 1.00 0.00 O ATOM 315 CB ASN A 25 7.856 5.676 2.572 1.00 0.00 C ATOM 316 CG ASN A 25 8.352 6.888 3.344 1.00 0.00 C ATOM 317 OD1 ASN A 25 8.154 6.993 4.552 1.00 0.00 O ATOM 318 ND2 ASN A 25 9.004 7.810 2.651 1.00 0.00 N ATOM 0 H ASN A 25 5.460 3.624 2.837 1.00 0.00 H new ATOM 0 HA ASN A 25 6.023 5.620 3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.322 4.778 2.977 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.173 5.759 1.532 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.361 8.643 3.120 1.00 0.00 H new ATOM 0 HD22 ASN A 25 9.149 7.687 1.649 1.00 0.00 H new ATOM 325 N GLY A 26 4.365 6.375 1.495 1.00 0.00 N ATOM 326 CA GLY A 26 3.598 7.325 0.714 1.00 0.00 C ATOM 327 C GLY A 26 3.698 7.101 -0.788 1.00 0.00 C ATOM 328 O GLY A 26 2.935 7.688 -1.553 1.00 0.00 O ATOM 0 H GLY A 26 3.850 5.542 1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.551 7.267 1.013 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.940 8.334 0.946 1.00 0.00 H new ATOM 332 N LEU A 27 4.638 6.266 -1.222 1.00 0.00 N ATOM 333 CA LEU A 27 4.810 6.003 -2.647 1.00 0.00 C ATOM 334 C LEU A 27 3.975 4.796 -3.081 1.00 0.00 C ATOM 335 O LEU A 27 4.232 3.669 -2.658 1.00 0.00 O ATOM 336 CB LEU A 27 6.290 5.776 -2.959 1.00 0.00 C ATOM 337 CG LEU A 27 6.669 5.910 -4.431 1.00 0.00 C ATOM 338 CD1 LEU A 27 6.379 7.317 -4.934 1.00 0.00 C ATOM 339 CD2 LEU A 27 8.136 5.563 -4.636 1.00 0.00 C ATOM 0 H LEU A 27 5.286 5.765 -0.614 1.00 0.00 H new ATOM 0 HA LEU A 27 4.461 6.870 -3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.880 6.487 -2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.569 4.779 -2.617 1.00 0.00 H new ATOM 0 HG LEU A 27 6.064 5.209 -5.006 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.656 7.392 -5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.316 7.531 -4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.957 8.037 -4.354 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.390 5.664 -5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.756 6.240 -4.048 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.315 4.537 -4.316 1.00 0.00 H new ATOM 351 N PRO A 28 2.954 5.016 -3.925 1.00 0.00 N ATOM 352 CA PRO A 28 2.063 3.953 -4.413 1.00 0.00 C ATOM 353 C PRO A 28 2.722 3.054 -5.452 1.00 0.00 C ATOM 354 O PRO A 28 2.231 2.909 -6.570 1.00 0.00 O ATOM 355 CB PRO A 28 0.886 4.712 -5.042 1.00 0.00 C ATOM 356 CG PRO A 28 1.096 6.153 -4.704 1.00 0.00 C ATOM 357 CD PRO A 28 2.568 6.321 -4.469 1.00 0.00 C ATOM 0 HA PRO A 28 1.773 3.284 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.859 4.565 -6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.065 4.353 -4.648 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.756 6.796 -5.516 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.527 6.431 -3.817 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.102 6.550 -5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.777 7.130 -3.769 1.00 0.00 H new ATOM 365 N VAL A 29 3.834 2.460 -5.077 1.00 0.00 N ATOM 366 CA VAL A 29 4.571 1.579 -5.970 1.00 0.00 C ATOM 367 C VAL A 29 4.380 0.113 -5.603 1.00 0.00 C ATOM 368 O VAL A 29 4.790 -0.773 -6.345 1.00 0.00 O ATOM 369 CB VAL A 29 6.076 1.907 -5.982 1.00 0.00 C ATOM 370 CG1 VAL A 29 6.328 3.222 -6.699 1.00 0.00 C ATOM 371 CG2 VAL A 29 6.633 1.947 -4.565 1.00 0.00 C ATOM 0 H VAL A 29 4.254 2.570 -4.154 1.00 0.00 H new ATOM 0 HA VAL A 29 4.165 1.748 -6.967 1.00 0.00 H new ATOM 0 HB VAL A 29 6.594 1.116 -6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.396 3.438 -6.698 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.973 3.150 -7.727 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.795 4.023 -6.187 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.697 2.180 -4.599 1.00 0.00 H new ATOM 0 HG22 VAL A 29 6.112 2.713 -3.991 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.489 0.976 -4.090 1.00 0.00 H new